N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide

C29H37N7O7S2 — CID 137342942

About N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide

N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 137342942) has the molecular formula C29H37N7O7S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide
• PubChem CID: 137342942
• Molecular Formula: C29H37N7O7S2
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.22
• IUPAC Name: N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide
• SMILES: CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCNS(C)(=O)=O)CCNC(=O)c2csc1n2
• InChI: InChI=1S/C29H37N7O7S2/c1-18(2)13-21-29-35-23(17-44-29)26(39)30-11-12-36(25(38)9-10-31-45(3,41)42)15-24(37)32-20(14-19-7-5-4-6-8-19)28-34-22(16-43-28)27(40)33-21/h4-8,16-18,20-21,31H,9-15H2,1-3H3,(H,30,39)(H,32,37)(H,33,40)/t20-,21-/m0/s1
• InChIKey: XLXSSXIQJCNTNV-SFTDATJTSA-N
• XLogP: 1.56
• TPSA: 192.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide?

The IUPAC name of N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide (CID 137342942) is N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide?

The canonical SMILES for N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide is CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCNS(C)(=O)=O)CCNC(=O)c2csc1n2.

What is the InChIKey of N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide?

The InChIKey is XLXSSXIQJCNTNV-SFTDATJTSA-N. The full InChI is InChI=1S/C29H37N7O7S2/c1-18(2)13-21-29-35-23(17-44-29)26(39)30-11-12-36(25(38)9-10-31-45(3,41)42)15-24(37)32-20(14-19-7-5-4-6-8-19)28-34-22(16-43-28)27(40)33-21/h4-8,16-18,20-21,31H,9-15H2,1-3H3,(H,30,39)(H,32,37)(H,33,40)/t20-,21-/m0/s1.

What are the key properties of N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide?

N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 659.79 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,17S)-17-benzyl-4-(2-methylpropyl)-2,9,15-trioxo-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-13-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 137342942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).